[
  {
    "molid": "mol17019",
    "smiles": "CN1C=CN(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=CN([C@@H]2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -7.212274551391602,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C=CN([C@@H]2SC(C(F)(F)F)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1",
        "std_free_energy": 0.8033262491226196,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]